NPs Basic Information
|
Name |
Pestaphilone E
|
| Molecular Formula | C20H26O6 | |
| IUPAC Name* |
7,8-dihydroxy-3-[3-(6-hydroxy-4-methylhex-2-en-2-yl)-2-methyloxiran-2-yl]-7-methyl-8H-isochromen-6-one
|
|
| SMILES |
CC(=CC(C)CCO)C1OC1(C)C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1
|
|
| InChI |
InChI=1S/C20H26O6/c1-11(5-6-21)7-12(2)18-20(4,26-18)16-9-13-8-15(22)19(3,24)17(23)14(13)10-25-16/h7-11,17-18,21,23-24H,5-6H2,1-4H3/b12-7+/t11-,17+,18-,19+,20-/m0/s1
|
|
| InChIKey |
MRAIQVDGBMFEAM-KMXNCDSESA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 362.42 | ALogp: | 1.5 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 99.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.511 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.875 | MDCK Permeability: | 0.00002030 |
| Pgp-inhibitor: | 0.962 | Pgp-substrate: | 0.643 |
| Human Intestinal Absorption (HIA): | 0.922 | 20% Bioavailability (F20%): | 0.963 |
| 30% Bioavailability (F30%): | 0.405 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.914 | Plasma Protein Binding (PPB): | 78.19% |
| Volume Distribution (VD): | 1.609 | Fu: | 20.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.021 | CYP1A2-substrate: | 0.309 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.819 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.052 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.07 |
| CYP3A4-inhibitor: | 0.079 | CYP3A4-substrate: | 0.701 |
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ADMET: Excretion
| Clearance (CL): | 3.173 | Half-life (T1/2): | 0.599 |
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ADMET: Toxicity
| hERG Blockers: | 0.159 | Human Hepatotoxicity (H-HT): | 0.898 |
| Drug-inuced Liver Injury (DILI): | 0.116 | AMES Toxicity: | 0.85 |
| Rat Oral Acute Toxicity: | 0.873 | Maximum Recommended Daily Dose: | 0.886 |
| Skin Sensitization: | 0.34 | Carcinogencity: | 0.951 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.848 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC004586 |  |
0.827 | D0E9KA |  |
0.226 | ||
| ENC004589 |  |
0.759 | D02JNM |  |
0.216 | ||
| ENC004587 |  |
0.750 | D08PIQ |  |
0.212 | ||
| ENC004591 |  |
0.651 | D0Y7IU |  |
0.209 | ||
| ENC004592 |  |
0.500 | D02QJH |  |
0.209 | ||
| ENC004593 |  |
0.468 | D04QNO |  |
0.209 | ||
| ENC004594 |  |
0.458 | D0F1EX |  |
0.208 | ||
| ENC005436 |  |
0.457 | D07DVK |  |
0.208 | ||
| ENC005435 |  |
0.457 | D03IKT |  |
0.208 | ||
| ENC005433 |  |
0.421 | D0IT2G |  |
0.208 | ||